CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-235.745024
Energy at 298.15K	-235.757372
HF Energy	-235.745024
Nuclear repulsion energy	231.607044

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3028	69.78
2	A	3137	3008	1.32
3	A	3133	3003	82.60
4	A	3110	2981	0.07
5	A	3058	2931	0.34
6	A	3046	2920	5.63
7	A	1759	1686	1.20
8	A	1526	1463	12.53
9	A	1517	1454	4.77
10	A	1504	1442	0.77
11	A	1421	1362	0.17
12	A	1353	1297	0.13
13	A	1316	1262	0.09
14	A	1284	1230	0.20
15	A	1099	1054	0.67
16	A	1079	1035	1.25
17	A	1038	995	0.20
18	A	1011	969	1.13
19	A	859	823	1.49
20	A	782	750	0.81
21	A	519	497	0.27
22	A	305	292	0.00
23	A	208	200	0.00
24	A	196	188	0.03
25	A	58	55	0.02
26	B	3138	3008	93.92
27	B	3134	3005	7.29
28	B	3128	2999	2.06
29	B	3100	2972	4.90
30	B	3057	2931	82.02
31	B	3045	2919	52.10
32	B	1525	1462	4.51
33	B	1517	1454	11.35
34	B	1496	1434	2.04
35	B	1452	1392	5.19
36	B	1420	1361	5.96
37	B	1335	1280	8.72
38	B	1299	1245	0.18
39	B	1186	1137	0.17
40	B	1103	1057	7.19
41	B	1056	1012	3.43
42	B	922	884	8.09
43	B	815	781	5.52
44	B	758	727	38.25
45	B	567	543	6.19
46	B	356	342	1.03
47	B	242	232	0.06
48	B	54	52	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36589.3 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 35074.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G*

A	B	C
0.29258	0.05060	0.04826

See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.665	0.843
C2	-0.005	-0.665	0.843
C3	-0.005	1.588	-0.333
C4	0.005	-1.588	-0.333
C5	-1.253	2.465	-0.367
C6	1.253	-2.465	-0.367
H7	0.002	1.164	1.810
H8	-0.002	-1.164	1.810
H9	0.080	1.033	-1.268
H10	-0.080	-1.033	-1.268
H11	0.879	2.233	-0.283
H12	-0.879	-2.233	-0.283
H13	-1.223	3.166	-1.202
H14	-2.154	1.859	-0.466
H15	-1.351	3.049	0.550
H16	1.223	-3.166	-1.202
H17	2.154	-1.859	-0.466
H18	1.351	-3.049	0.550

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3307	1.4952	2.5421	2.5072	3.5808	1.0884	2.0697	2.1446	2.7111	2.1191	3.2329	3.4564	2.7931	2.7575	4.5111	3.5648	3.9613
C2	1.3307		2.5421	1.4952	3.5808	2.5072	2.0697	1.0884	2.7111	2.1446	3.2329	2.1191	4.5111	3.5648	3.9613	3.4564	2.7931	2.7575
C3	1.4952	2.5421		3.1763	1.5258	4.2442	2.1851	3.4888	1.0908	2.7839	1.0953	3.9206	2.1749	2.1704	2.1738	4.9869	4.0697	4.9112
C4	2.5421	1.4952	3.1763		4.2442	1.5258	3.4888	2.1851	2.7839	1.0908	3.9206	1.0953	4.9869	4.0697	4.9112	2.1749	2.1704	2.1738
C5	2.5072	3.5808	1.5258	4.2442		5.5307	2.8296	4.4137	2.1544	3.7981	2.1460	4.7143	1.0910	1.0906	1.0916	6.2084	5.5062	6.1664
C6	3.5808	2.5072	4.2442	1.5258	5.5307		4.4137	2.8296	3.7981	2.1544	4.7143	2.1460	6.2084	5.5062	6.1664	1.0910	1.0906	1.0916
H7	1.0884	2.0697	2.1851	3.4888	2.8296	4.4137		2.3288	3.0825	3.7833	2.5088	4.0868	3.8189	3.2115	2.6395	5.4151	4.3542	4.5999
H8	2.0697	1.0884	3.4888	2.1851	4.4137	2.8296	2.3288		3.7833	3.0825	4.0868	2.5088	5.4151	4.3542	4.5999	3.8189	3.2115	2.6395
H9	2.1446	2.7111	1.0908	2.7839	2.1544	3.7981	3.0825	3.7833		2.0721	1.7465	3.5440	2.5010	2.5135	3.0690	4.3526	3.6481	4.6458
H10	2.7111	2.1446	2.7839	1.0908	3.7981	2.1544	3.7833	3.0825	2.0721		3.5440	1.7465	4.3526	3.6481	4.6458	2.5010	2.5135	3.0690
H11	2.1191	3.2329	1.0953	3.9206	2.1460	4.7143	2.5088	4.0868	1.7465	3.5440		4.8002	2.4768	3.0615	2.5158	5.4883	4.2906	5.3684
H12	3.2329	2.1191	3.9206	1.0953	4.7143	2.1460	4.0868	2.5088	3.5440	1.7465	4.8002		5.4883	4.2906	5.3684	2.4768	3.0615	2.5158
H13	3.4564	4.5111	2.1749	4.9869	1.0910	6.2084	3.8189	5.4151	2.5010	4.3526	2.4768	5.4883		1.7654	1.7612	6.7889	6.0995	6.9516
H14	2.7931	3.5648	2.1704	4.0697	1.0906	5.5062	3.2115	4.3542	2.5135	3.6481	3.0615	4.2906	1.7654		1.7594	6.0995	5.6909	6.1160
H15	2.7575	3.9613	2.1738	4.9112	1.0916	6.1664	2.6395	4.5999	3.0690	4.6458	2.5158	5.3684	1.7612	1.7594		6.9516	6.1160	6.6692
H16	4.5111	3.4564	4.9869	2.1749	6.2084	1.0910	5.4151	3.8189	4.3526	2.5010	5.4883	2.4768	6.7889	6.0995	6.9516		1.7654	1.7612
H17	3.5648	2.7931	4.0697	2.1704	5.5062	1.0906	4.3542	3.2115	3.6481	2.5135	4.2906	3.0615	6.0995	5.6909	6.1160	1.7654		1.7594
H18	3.9613	2.7575	4.9112	2.1738	6.1664	1.0916	4.5999	2.6395	4.6458	3.0690	5.3684	2.5158	6.9516	6.1160	6.6692	1.7612	1.7594

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	128.105	C1	C2	H8	117.290
C1	C3	C5	112.172	C1	C3	H9	111.090
C1	C3	H11	108.793	C2	C1	C3	128.105
C2	C1	H7	117.290	C2	C4	C6	112.172
C2	C4	H10	111.090	C2	C4	H12	108.793
C3	C1	H7	114.595	C3	C5	H13	111.346
C3	C5	H14	111.007	C3	C5	H15	111.217
C4	C2	H8	114.595	C4	C6	H16	111.346
C4	C6	H17	111.007	C4	C6	H18	111.217
C5	C3	H9	109.721	C5	C3	H11	108.803
C6	C4	H10	109.721	C6	C4	H12	108.803
H9	C3	H11	106.047	H10	C4	H12	106.047
H13	C5	H14	108.043	H13	C5	H15	107.592
H14	C5	H15	107.461	H16	C6	H17	108.043
H16	C6	H18	107.592	H17	C6	H18	107.461

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.169
2	C	-0.169
3	C	-0.489
4	C	-0.489
5	C	-0.641
6	C	-0.641
7	H	0.194
8	H	0.194
9	H	0.222
10	H	0.222
11	H	0.226
12	H	0.226
13	H	0.217
14	H	0.224
15	H	0.215
16	H	0.217
17	H	0.224
18	H	0.215

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.227	0.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.891	0.635	0.000
y	0.635	-38.581	0.000
z	0.000	0.000	-39.031

Traceless
	x	y	z
x	-3.085	0.635	0.000
y	0.635	1.880	0.000
z	0.000	0.000	1.205

Polar
3z²-r²	2.410
x²-y²	-3.310
xy	0.635
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.374	-1.046	0.000
y	-1.046	13.377	0.000
z	0.000	0.000	9.192

<r²> (average value of r²) Å²

<r²>	255.426
(<r²>)^1/2	15.982

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)

using model chemistry: B1B95/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 ((Z)-hex-3-ene)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)